3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride

C23H32ClN3O — CID 172681001

IUPAC3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride
SMILESCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-3-4-5-6-7-8-9-11-18-13-14-19(25-18)16-22-23(27-2)17-21(26-22)20-12-10-15-24-20;/h10,12-17,24,26H,3-9,11H2,1-2H3;1H
InChIKeyAJXWZIUFBKTJDX-UHFFFAOYSA-N
MW401.98 g/mol
LogP6.93
Rot. Bonds11

About 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride

3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride (PubChem CID 172681001) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride.

Molecular Properties

Compound Name3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride
PubChem CID172681001
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride
SMILESCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-3-4-5-6-7-8-9-11-18-13-14-19(25-18)16-22-23(27-2)17-21(26-22)20-12-10-15-24-20;/h10,12-17,24,26H,3-9,11H2,1-2H3;1H
InChIKeyAJXWZIUFBKTJDX-UHFFFAOYSA-N
XLogP6.93
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride?
The IUPAC name of 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride (CID 172681001) is 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride.
What is the SMILES notation for 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride?
The canonical SMILES for 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride is CCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1.Cl.
What is the InChIKey of 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride?
The InChIKey is AJXWZIUFBKTJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.ClH/c1-3-4-5-6-7-8-9-11-18-13-14-19(25-18)16-22-23(27-2)17-21(26-22)20-12-10-15-24-20;/h10,12-17,24,26H,3-9,11H2,1-2H3;1H.
What are the key properties of 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride?
3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride is sourced from PubChem (CID 172681001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).